3,12-dimethyl-3,10,15-triaza-2-borahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),4,6,8,11,13,15,17,19,21,23-undecaene

C23H18BN3 — CID 177119931

IUPAC3,12-dimethyl-3,10,15-triaza-2-borahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),4,6,8,11,13,15,17,19,21,23-undecaene
SMILESCc1ccnc2c1N1B(c3cc4ccccc4cc3-2)N(C)c2ccccc21
InChIInChI=1S/C23H18BN3/c1-15-11-12-25-22-18-13-16-7-3-4-8-17(16)14-19(18)24-26(2)20-9-5-6-10-21(20)27(24)23(15)22/h3-14H,1-2H3
InChIKeyNGACADOYYGQHLI-UHFFFAOYSA-N
MW347.23 g/mol
LogP4.51
Rot. Bonds

About 3,12-dimethyl-3,10,15-triaza-2-borahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),4,6,8,11,13,15,17,19,21,23-undecaene

3,12-dimethyl-3,10,15-triaza-2-borahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),4,6,8,11,13,15,17,19,21,23-undecaene (PubChem CID 177119931) has the molecular formula C23H18BN3 and a molecular weight of 347.23 g/mol. Its IUPAC name is 3,12-dimethyl-3,10,15-triaza-2-borahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),4,6,8,11,13,15,17,19,21,23-undecaene.

Molecular Properties

Compound Name3,12-dimethyl-3,10,15-triaza-2-borahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),4,6,8,11,13,15,17,19,21,23-undecaene
PubChem CID177119931
Molecular FormulaC23H18BN3
Molecular Weight347.23 g/mol
Exact Mass347.16
IUPAC Name3,12-dimethyl-3,10,15-triaza-2-borahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),4,6,8,11,13,15,17,19,21,23-undecaene
SMILESCc1ccnc2c1N1B(c3cc4ccccc4cc3-2)N(C)c2ccccc21
InChIInChI=1S/C23H18BN3/c1-15-11-12-25-22-18-13-16-7-3-4-8-17(16)14-19(18)24-26(2)20-9-5-6-10-21(20)27(24)23(15)22/h3-14H,1-2H3
InChIKeyNGACADOYYGQHLI-UHFFFAOYSA-N
XLogP4.51
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3,12-dimethyl-3,10,15-triaza-2-borahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),4,6,8,11,13,15,17,19,21,23-undecaene with MolForge

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Related Compounds

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CID 90070039
21-(4-phenyl-2-pyridinyl)-6,14,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene
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Frequently Asked Questions

What is the IUPAC name of 3,12-dimethyl-3,10,15-triaza-2-borahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),4,6,8,11,13,15,17,19,21,23-undecaene?
The IUPAC name of 3,12-dimethyl-3,10,15-triaza-2-borahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),4,6,8,11,13,15,17,19,21,23-undecaene (CID 177119931) is 3,12-dimethyl-3,10,15-triaza-2-borahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),4,6,8,11,13,15,17,19,21,23-undecaene.
What is the SMILES notation for 3,12-dimethyl-3,10,15-triaza-2-borahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),4,6,8,11,13,15,17,19,21,23-undecaene?
The canonical SMILES for 3,12-dimethyl-3,10,15-triaza-2-borahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),4,6,8,11,13,15,17,19,21,23-undecaene is Cc1ccnc2c1N1B(c3cc4ccccc4cc3-2)N(C)c2ccccc21.
What is the InChIKey of 3,12-dimethyl-3,10,15-triaza-2-borahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),4,6,8,11,13,15,17,19,21,23-undecaene?
The InChIKey is NGACADOYYGQHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BN3/c1-15-11-12-25-22-18-13-16-7-3-4-8-17(16)14-19(18)24-26(2)20-9-5-6-10-21(20)27(24)23(15)22/h3-14H,1-2H3.
What are the key properties of 3,12-dimethyl-3,10,15-triaza-2-borahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),4,6,8,11,13,15,17,19,21,23-undecaene?
3,12-dimethyl-3,10,15-triaza-2-borahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),4,6,8,11,13,15,17,19,21,23-undecaene has a molecular weight of 347.23 g/mol, XLogP of 4.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-dimethyl-3,10,15-triaza-2-borahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),4,6,8,11,13,15,17,19,21,23-undecaene is sourced from PubChem (CID 177119931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).